2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C20H28N2O3S — CID 51261990

IUPAC2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC4CCC3C4)CC2)c1
InChIInChI=1S/C20H28N2O3S/c1-14-3-4-15(2)19(11-14)26(24,25)22-9-7-21(8-10-22)20(23)18-13-16-5-6-17(18)12-16/h3-4,11,16-18H,5-10,12-13H2,1-2H3
InChIKeyPLHUWTQQXQZBGL-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.57
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 51261990) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID51261990
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC4CCC3C4)CC2)c1
InChIInChI=1S/C20H28N2O3S/c1-14-3-4-15(2)19(11-14)26(24,25)22-9-7-21(8-10-22)20(23)18-13-16-5-6-17(18)12-16/h3-4,11,16-18H,5-10,12-13H2,1-2H3
InChIKeyPLHUWTQQXQZBGL-UHFFFAOYSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617014
2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 22109780
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 51261990) is 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC4CCC3C4)CC2)c1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is PLHUWTQQXQZBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-14-3-4-15(2)19(11-14)26(24,25)22-9-7-21(8-10-22)20(23)18-13-16-5-6-17(18)12-16/h3-4,11,16-18H,5-10,12-13H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 376.52 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 51261990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).